Changeset 5148 for trunk/GSASIIobj.py


Ignore:
Timestamp:
Jan 19, 2022 4:56:37 PM (9 months ago)
Author:
toby
Message:

add/fix comments

File:
1 edited

Legend:

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Added
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  • trunk/GSASIIobj.py

    r5137 r5148  
    259259\\           viewDir             (np.array with three floats) cartesian viewing direction
    260260\\           viewPoint           (list of lists) First item in list is [x,y,z]
    261                                 in fractional coordinates for the center of
    262                                 the plot. Second item list of previous & current
    263                                 atom number viewed (may be [0,0])
    264 ISODISTORT      \\              (dict) contains controls for running ISODISTORT and results from it
    265 \\           ISOmethod          (int) ISODISTORT method (currently 1 or 4; 2 & 3 not implemented in GSAS-II)
    266 \\           ParentCIF          (str) parent cif file name for ISODISTORT method 4
    267 \\           ChildCIF           (str) child cif file name for ISODISTORT method 4
    268 \\           SGselect           (dict) selection list for lattice types in radio result from ISODISTORT method 1
    269 \\           selection          (int) chosen selection from radio
    270 \\           radio              (list) results from ISODISTORT method 1
    271 \\           ChildMatrix        (3x3 array) transformation matrix for method 3 (not currently used)
    272 \\           ChildSprGp         (str) child space group for method 3 (not currently used)
    273 \\           ChildCell          (str) cell ordering for nonstandard orthorhombic ChildSprGrp in method 3 (not currently used)
    274 \\           G2ModeList         (list) ISODISTORT mode names
    275 \\           modeDispl          (list) distortion mode values; refinable parameters
    276 \\           ISOmodeDispl       (list) distortion mode values as determined in method 4 by ISODISTORT
    277 \\           NormList           (list) ISODISTORT normalization values; to convert mode value to fractional coordinate dsplacement
    278 \\           G2parentCoords     (list) full set of parent structure coordinates transformed to child structure; starting basis for mode displacements
    279 \\           G2VarList          (list)
    280 \\           IsoVarList         (list)
    281 \\           G2coordOffset      (list) only adjustible set of parent structure coordinates
    282 \\           G2OccVarList       (list)
    283 \\           Var2ModeMatrix     (array) atom variable to distortion mode transformation
    284 \\           Mode2VarMatrix     (array) distortion mode to atom variable transformation
    285 \\           rundata            (dict) saved input information for use by ISODISTORT method 1
     261                                 in fractional coordinates for the center of
     262                                 the plot. Second item list of previous & current
     263                                 atom number viewed (may be [0,0])
     264ISODISTORT      \\               (dict) contains controls for running ISODISTORT and results from it
     265\\           ISOmethod           (int) ISODISTORT method (currently 1 or 4; 2 & 3 not implemented in GSAS-II)
     266\\           ParentCIF           (str) parent cif file name for ISODISTORT method 4
     267\\           ChildCIF            (str) child cif file name for ISODISTORT method 4
     268\\           SGselect            (dict) selection list for lattice types in radio result from ISODISTORT method 1
     269\\           selection           (int) chosen selection from radio
     270\\           radio               (list) results from ISODISTORT method 1
     271\\           ChildMatrix         (3x3 array) transformation matrix for method 3 (not currently used)
     272\\           ChildSprGp          (str) child space group for method 3 (not currently used)
     273\\           ChildCell           (str) cell ordering for nonstandard orthorhombic ChildSprGrp in method 3 (not currently used)
     274\\           G2ModeList          (list) ISODISTORT mode names
     275\\           modeDispl           (list) distortion mode values; refinable parameters
     276\\           ISOmodeDispl        (list) distortion mode values as determined in method 4 by ISODISTORT
     277\\           NormList            (list) ISODISTORT normalization values; to convert mode value to fractional coordinate dsplacement
     278\\           G2parentCoords      (list) full set of parent structure coordinates transformed to child structure; starting basis for mode displacements
     279\\           G2VarList           (list)
     280\\           IsoVarList          (list)
     281\\           G2coordOffset       (list) only adjustible set of parent structure coordinates
     282\\           G2OccVarList        (list)
     283\\           Var2ModeMatrix      (array) atom variable to distortion mode transformation
     284\\           Mode2VarMatrix      (array) distortion mode to atom variable transformation
     285\\           rundata             (dict) saved input information for use by ISODISTORT method 1
    286286
    287287RBModels        \\               Rigid body assignments (note Rigid body definitions
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